2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid

HCID 246673CAS 2018-66-8

기본 정보

표준 SMILES: CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O
InChIKey: USPFMEKVPDBMCG-UHFFFAOYSA-N
분자식: C14H19NO4
평균 분자량: 265.3 g/mol
단동위원소 질량: 265.13140809

이름 및 식별자

우선 이름: 2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid
IUPAC: 4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
영어명: N-Carbobenzoxy-DL-leucine
분자식: C14H19NO4
분자량: 265.31

이름 및 동의어

2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoic acid2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acidRefChem:446956856-886-13588-60-1Z-DL-Leu-OHN-Carbobenzoxy-DL-leucinecbz-dl-leucine((Benzyloxy)carbonyl)leucineMFCD000651294-methyl-2-(phenylmethoxycarbonylamino)pentanoic aciddl-Leucine, N-[(phenylmethoxy)carbonyl]-

이름 더 보기

CARBOBENZOXY-DL-LEUCINECbz-DL-LeuZ-DL-LEUCINEZ-DL-HISTIDINEN-CBZ-DL-LEUCINEZ-DL-Leu-OH (oil)Z-DL-Leu-OH >=98.0%

SCHEMBL1823902FD21923Z285919526Z-D-LeucinCbz-DL-Leu-OHZ-DL-leucine (oil)N-(Benzyloxycarbonyl)-DL-leucineN-[(Benzyloxy)carbonyl]leucine

데이터베이스 식별자

CAS: 2018-66-8、28862-79-5、3588-60-1
PubChem CID: 246673
DTXSID: DTXSID90289266
EC Number: 856-886-1
Nikkaji: J2.792.820J

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 75.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 19
형식 전하: 0
복잡도: 298

물리화학적 성질

녹는점: 54 °C · 54 °C
끓는 점: 442.8 · 442.8±38.0 °C(Predicted)
밀도: 1.158 · 1.158±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 아세토니트릴(약간 용해됨), 클로로포름(약간 용해됨), DMSO(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4 · 4.00±0.21(Predicted)
색상: 흰색에서 황백색까지
BRN: 4695869 · 4695869
InChI: InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/t12-/m0/s1
InChIKey: USPFMEKVPDBMCG-LBPRGKRZSA-N
SMILES: C(O)(=O)[C@H](CC(C)C)NC(OCC1=CC=CC=C1)=O

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.